Abstract
Using cyclic boundary conditions and LCAO basis allows one to reproduce both band and local properties of the electronic structure of a crystal. Electronic structure of a row of composite copper and lead crystalline oxides are studied within the CNDO approximation, and the local properties (atomic charges, bond orders, valencies) are analyzed. A comparison of the local properties of some high-Tc superconductors and related copper oxides are made.
| Original language | English |
|---|---|
| Title of host publication | Quantum Mechanical Cluster Calculations in Solid State Studies |
| Place of Publication | Singapore |
| Publisher | World Scientific Publishing |
| Pages | 355-373 |
| ISBN (Print) | 978-981-02-0750-2 , 9810207506 |
| Publication status | Published - 1992 |
| Externally published | Yes |